This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127
Available only through online subscription:

WIREs Computational Molecular Science

  • An important new forum to promote cross-disciplinary research on the applications of theoretical chemistry and computer programming to chemical and biological problems
  • An authoritative, encyclopedic resource addressing key topics from the perspectives of computational chemistry, biochemistry, materials science, chemical biology, systems biology, and biophysics
  • Free or low cost access in developing countries through Research4Life
  • Indexed by the Web of Science Group (formerly ISI), Chemical Abstracts Service, Scopus, ChemWeb, CAB Abstracts, and ProQuest

Top Ten WCMS Articles

Software update: the ORCA program system, version 4.0
Software Focus
Frank Neese

Quantum‐mechanical condensed matter simulations with CRYSTAL
Software Focus
Roberto Dovesi,Alessandro Erba,Roberto Orlando,Claudio M. Zicovich‐Wilson,Bartolomeo Civalleri,Lorenzo Maschio,Michel Rérat,Silvia Casassa,Jacopo Baima,Simone Salustro,Bernard Kirtman

PySCF: the Python‐based simulations of chemistry framework
Software Focus
Garnet Kin‐Lic Chan,Sebastian Wouters,Sandeep Sharma,Elvira R. Sayfutyarova,James D. McClain,Junzi Liu,Zhendong Li,Sheng Guo,George H. Booth,Nick S. Blunt,Timothy C. Berkelbach,Qiming Sun

Energy decomposition analysis
Advanced Review
Gernot Frenking,Diego M. Andrada,Moritz von Hopffgarten,Lili Zhao

All articles in this collection

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts

Propose a Review Article

The WIREs are generally invitation-only, but researchers are welcome to submit article proposals to the editors.